3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one

C22H19N5O3 — CID 170215027

IUPAC3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3c(=O)n([C@H]4COC[C@@H]4O)cnc3c(-c3cccnc3)n2)nc1
InChIInChI=1S/C22H19N5O3/c1-13-4-5-16(24-8-13)17-7-15-21(20(26-17)14-3-2-6-23-9-14)25-12-27(22(15)29)18-10-30-11-19(18)28/h2-9,12,18-19,28H,10-11H2,1H3/t18-,19-/m0/s1
InChIKeyOWOMSGGUYRZQJZ-OALUTQOASA-N
MW401.43 g/mol
LogP2.16
Rot. Bonds3

About 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one

3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 170215027) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one
PubChem CID170215027
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3c(=O)n([C@H]4COC[C@@H]4O)cnc3c(-c3cccnc3)n2)nc1
InChIInChI=1S/C22H19N5O3/c1-13-4-5-16(24-8-13)17-7-15-21(20(26-17)14-3-2-6-23-9-14)25-12-27(22(15)29)18-10-30-11-19(18)28/h2-9,12,18-19,28H,10-11H2,1H3/t18-,19-/m0/s1
InChIKeyOWOMSGGUYRZQJZ-OALUTQOASA-N
XLogP2.16
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one (CID 170215027) is 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one is Cc1ccc(-c2cc3c(=O)n([C@H]4COC[C@@H]4O)cnc3c(-c3cccnc3)n2)nc1.
What is the InChIKey of 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OWOMSGGUYRZQJZ-OALUTQOASA-N. The full InChI is InChI=1S/C22H19N5O3/c1-13-4-5-16(24-8-13)17-7-15-21(20(26-17)14-3-2-6-23-9-14)25-12-27(22(15)29)18-10-30-11-19(18)28/h2-9,12,18-19,28H,10-11H2,1H3/t18-,19-/m0/s1.
What are the key properties of 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one?
3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 401.43 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170215027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).